REACTION ENGINEERING

CHAPTER
CONVERSION &
REACTOR SIZING

Dr. Reine Ghaleb

1
OUTLINE
 Conversion
 Batch Reactor Design Equation

 Flow Reactors Design Equations

 CSTR
 PFR
 PBR

 Sizing Flow Reactors

 Reactors in Series

 Space Time

 Space Velocity
2
1. CONVERSION

b c d
A+ B C+ D
a a a

Moles of A reacted
XA  A-->B, Xmax,irr = 1
A⇌ B, Xmax,rev = Xe
Moles of A fed 3
 Moles of A reacted
XA 

1. CONVERSION Moles of A fed

X
 N A0  N A 
N A0

X 
 FA0  FA 
FA0 4
2. BATCH REACTOR DESIGN EQUATION
Moles of A
reacted
X
 N A0  N A 
N A0

Moles of A reacted
[Moles of A reacted/consumed] = [Moles of A fed] · Moles of A fed

[Moles of A reacted/consumed] = [NA0]

· [X]
Moles of A in Moles of A that have
reactor at time t Moles of A initially
been consumed by
fed to reactor at
chemical reaction

[NA ] [NA0 ] t=0 [NA0 X]

NA N A0 (1 X)
 2. BATCH REACTOR DESIGN EQUATION
Moles of A
reacted
X
 N A0  N A 
N A0
NA NA0 NA0 X [1]

Differentiating wrt time; dN A dX

 0  N A0 [2]
dt dt
Recall mole balance for batch reactor (Chapter 1); dN A
 rAV
dt
dN A
Rearranging and substituting  rAV
into ; [2]
dt
dX
N A0  rAV [Design Equation in
dt terms of conversion]
2. BATCH REACTOR DESIGN EQUATION
Design Equation (in terms of conversion, X ):

dX
N A0  rAV [3]
dt

What is the time required to achieve a specific conversion?

Integrating [3] with limits (t=0, X=0; t=t, X=X )

X
dX
t  N A0 
0  rAV
2. BATCH REACTOR DESIGN EQUATION

For constant-volume batch reactor; V=V0

dN A
 rAV [ Design eq. from Chapter 1]
dt
1 dN A d  N A / V0 
 rA  rA [Rearranging]
V0 dt dt
dC A [Re-write in terms
 rA
dt of concentration]

8
 Moles of A
reacted
3. FLOW REACTORS DESIGN EQUATION

X 
 FA0  FA 
FA 0

Moles of A reacted/consumed = Moles of A fed

time time
· Moles of A reacted
Moles of A fed
= [FA0]
· [X]
Molar flow rate at
which A leaves the Molar rate at which A Molar rate at which A
system is fed to the system is consumed within the
system
[FA ] [FA0 ] [FA0 X]
FA F A0 (1 X)
3. FLOW REACTORS DESIGN EQUATION

FA FA0 FA0 X

FA0  C A0 0

C A0
Partial
Pressure

PA0 y P
C A0   A0 0
RT0 RT0
y P
F A0   0 C A0   0 A0 0
RT0
3.1 CSTR

Recall Design Equation for CSTR (Chapter 1);

FA 0  F A [1]
V 
 rA

Substituting FA FA0 FA0 Xinto [1]

FA 0   F A 0  F A0 X 
V 
 rA
Rearranging;

FA0 X 11
V 
 rA
3.2 PFR
Recall Mole Balance for PFR (Chapter 1);

dFA
  rA [1]
dV

We know that FA FA0 FA0 X[2]

Differentiating [2] wrt X

dFA
 0  FA 0 dFA   FA0 dX [3]
dX
Substituting [3] into [1]
12
dX
F A0  rA [4]
dV
3.2 PFR

dX
FA0   rA [4]
dV

Integrating [4] with limit V=0 when X=0;

X
dX
V  FA 0 
0  rA

13
3.3 PBR
Design equation for PBR;

dX
FA 0  rA'
dW
Similar to that of PFR
except these terms:

Catalyst weight ;
VW
X
dX -rA -r’A
W  FA 0  '
0  rA

14
SUMMARY OF REACTOR MOLE
BALANCE
Reactor Differential Form Algebraic Form Integral Form

dX X
dX
Batch N A0  rAV   t  N A0 
dt 0  rAV

FA0 X
CSTR -  V   -
 rA
X
dX dX
PFR FA0  rA   V  FA0 
dV 0  rA

X
dX dX
PBR FA 0   rA'   W  FA 0  '
dW 0  rA
4. REACTOR SIZING: CSTR & PFR
 With a given –rA as a function of conversion, X, we can size
any type of reactor.
HOW???
 Construct Levenspiel Plot
 F /-r vs. X
A0 A
 Volume of the reactors can be represented as the shaded
areas in the Levelspiel Plots:

16
4. REACTOR SIZING

 Consider a first order reaction;

 A plot of 1/-rA vs. X can be constructed;

17
 4. REACTOR SIZING
Use plot of 1/-rA vs X
to size flow reactors
for different entering
molar flow rates, FA0

Important Notes (For Irreversible Rxn,Rxn A --> B+C):

1. If the reaction is carried out isothermally,
the rate is usually greatest at the start of the reaction, when the

concentration is greatest [when X≈0, 1/-rA is small (rA is big)].

2. As X --> 1, -rA --> 0, thus 1/-rA --> ∞, V--> ∞
An infinite reactor volume is needed to reach
18
complete conversion
 4. REACTOR SIZING

Important Notes (cont):

Rxn A ⇌ B+C):
(For Reversible Rxn,

1. The max conversion is the equilibrium conversion, Xe.

2. At equilibrium, rA(net)≈ 0.

X --> Xe, -rA --> 0, thus 1/-rA --> ∞, V--> ∞

An infinite reactor volume is needed to reach Xe

19
 FA0  X
4.1 REACTOR SIZING: SIZING A CSTRVCSTR 
 rA
EXAMPLE 1

20
 EXAMPLE 1

Calculate the volume to achieve 80% conversion in a CSTR. Given, species A

enters the reactor at a molar flow rate of 0.4 mol/s.

SOLUTION:
1.Find –1/rA at X=0.8

 1 1 m3  s
     20
 rA  0.8 0.05mol / m  s
3
mol

2. Calculate V.
FA0  X
V
 rA
mol  20m 3  s 
 0.4   0.8  6.4m 3 21
s  mol 
4.1 SIZING A CSTR
EXAMPLE 1 Levelspiel Plot:

X 0 0.1 0.2 0.4 0.6 0.7 0.8

rA 0.45 0.37 0.3 0.195 0.113 0.079 0.05
FA0/rA 0.89 1.08 1.33 2.05 3.54 5.06 8.00

22
 X
dX
4.2 REACTOR SIZING: SIZING A PFRVPFR  FA0 
0
 rA

 Volume of a PFR can be calculated using integration

formulas:

 Trapezoidal Rule (2-point)

 Simpson’s One-Third Rule (3-point)
 Simpson’s Three-Eighths Rule (4-point)
 Five-Point Quadrature Formula

23
4.2 REACTOR SIZING: SIZING A PFR

 Trapezoidal Rule (2-point):

X1
h
X f  X  dX  2  f  X 0   f  X 1  
0

where h  X 1  X 0

 Simpson’s One-Third Rule (3-point):

X2
h
X f  X  dX  3  f  X 0   4 f  X 1   f  X 2  
0

X2  X0 24
where h  X1  X 0  h
2
4.2 REACTOR SIZING: SIZING A PFR

 Simpson’s Three-Eighths Rule (4-point):

X3
3
X f  X  dX  8 h f  X 0   3 f  X 1   3 f  X 2   f  X 3 
0

X3  X0
where h  X 1  X 0  h X 2  X 0  2h
3

 Five-Point Quadrature Formula:

X4
h
 f  X  dX   f  X 0   4 f  X1   2 f  X 2   4 f  X 3   f  X 4  
X0
3
25
X4  X0
where h 
4
4.2 SIZING A PFR
EXAMPLE 2

Calculate the volume to achieve 80% conversion in a PFR. Given, species A 26

enters the reactor at a molar flow rate of 0.4 mol/s.
4.2 REACTOR SIZING: SIZING A PFR

 Recall the design equation of PFR:

X
dX
VPFR  FA0 
0
 rA

 For X=0.8,
0. 8
dX
VPFR  FA0 
0
 rA
27
4.2 SIZING A PFR
EXAMPLE 2 Levelspiel Plot:
X 0 0.1 0.2 0.4 0.6 0.7 0.8
rA 0.45 0.37 0.3 0.195 0.113 0.079 0.05
FA0/rA 0.89 1.08 1.33 2.05 3.54 5.06 8.00

28
4.2 SIZING A PFR

 Recall 5-Point Quadrature Rule:

X4
h
X f  X  dX  3  f  X 0   4 f  X1   2 f  X 2   4 f  X 3   f  X 4 
0

X4  X0
where h 
4

 Find h (∆X):
0.8  0
h  0.2
4
X 0  0, X 1  0.2, X 2  0.4, X 3  0.6, X 4  0.8 29
4.2 SIZING A PFR
EXAMPLE 2 Levelspiel Plot:
X 0 0.1 0.2 0.4 0.6 0.7 0.8
rA 0.45 0.37 0.3 0.195 0.113 0.079 0.05
FA0/rA 0.89 1.08 1.33 2.05 3.54 5.06 8.00

30
 4.2 SIZING A PFR
 Find V:
X  FA0 FA0 FA0 FA0 FA0 
V  4 2 4  
3 
 A r ( X  0)  rA ( X  0.2)  rA ( X  0.4)  rA ( X  0 .6 )  rA ( X  0.8) 

 Substituting the numerical values:

0.2
V   0.89  41.33  2 2.05  4 3.54  8.0 m3
3
 2.165m 3

--> PFR with volume of 2.165 m3 is required 31

to reach 80% conversion

4.3 COMPARING VOLUME OF CSTR &
PFR

Difference btwn CSTR &

PFR volumes=4.235m3

32
4.3 COMPARING VOLUME OF CSTR &
PFR

VCSTR > VPFR for the same conversion & rxn condition.

WHY???

33
5. REACTORS IN SERIES

 The exit stream of one reactor is fed to the next one

Total moles of A reacted up to po int i

Xi 
Moles of A fed to the first reactor

FA0  FAi
Xi 
FA0
34
FAi  FA0  FA0  X i
5.1 CSTR IN SERIES

Reactor 1:

Mole Balance: (1)

In – Out + Generation = 0 (2)

FA0 – FA1 + rA1V1 = 0 [1]

The molar flow rate of A at point 1:

FA1 = FA0 – FA0 X1 [2]

Combining [1] & [2]:

 1  35
V1  FA0   X 1
  rA1 
5.1 CSTR IN SERIES

Reactor 2:

Mole Balance: (1)

In – Out + Generation = 0 (2)

FA1 – FA2 + rA2V2 = 0 [3]

The molar flow rate of A at point 2:

FA2 = FA0 – FA0 X2 [4] Expressed in

eq [2] & [4]
Combining [3] & [4]:
FA 2  FA1 FA1  FA2
V2   [5]
36

rA2  rA 2
5.1 CSTR IN SERIES

FA1 = FA0 – FA0 X1 [2] (1)

FA2 = FA0 – FA0 X2 [4]

(2)
FA1  FA 2 [5]
V2 
 rA 2
Substituting [2] &[4] into [5];

FA0  FA0 X 1   FA0  FA0 X 2 

V2 
 rA 2
 FA0 X 1  FA0 X 2 FA0
   X 2  X1  37

 rA2  rA 2
5.1 CSTR IN SERIES
EXAMPLE 3

X 0.0 0.1 0.2 0.4 0.6 0.7 0.8

[FA0/-rA](m3) 0.89 1.08 1.33 2.05 3.54 5.06 8.0

For the two CSTRs in series, 40% conversion is achieved in the

first reactor. What is the volume of each of the two reactors
necessary to achieve 80% overall conversion of entering species?

38
EXAMPLE 3
X 0.0 0.1 0.2 0.4 0.6 0.7 0.8
[FA0/-rA](m3) 0.89 1.08 1.33 2.05 3.54 5.06 8.0

For reactor 1, X = 0.4

 1 
V1  FA0   X 1
  rA1 
 FA0 
    X1  2.05m3  0.4  0.82m3
  rA1  X 0.4

For reactor 2, X = 0.8 Total V= (0.82 + 3.2)m3

 FA0  = 4.02 m3
V2      X 2  X1 
  rA 2  X 0.8

 
39
 8.0m  0.8  0.4  3.2m
3 3
EXAMPLE 3

5.1 CSTR IN SERIES

Levenspiel Plot of CSTR in series

V1 V2

40
5.2 PFR IN SERIES
V1

X2 X1 X2
dX dX dX
0 FA0  rA  0 FA0  rA  0 FA0  rA V2

The overall conversion of two PFRs in series is the same as ONE

PFR with the same total volume.

V1, PFR V2, PFR

41
5.2 PFR IN SERIES
EXAMPLE 4

X 0.0 0.1 0.2 0.4 0.6 0.7 0.8

[FA0/-rA](m3) 0.89 1.08 1.33 2.05 3.54 5.06 8.0

Calculate the reactor volume V1 and V2 for the plug-flow sequence

shown below when the intermediate conversion is 40% & the
final conversion is 80%.

42
 X 0.0 0.1 0.2 0.4 0.6 0.7 0.8
[FA0/-rA](m3) 0.89 1.08 1.33 2.05 3.54 5.06 8.0

Using Simpsons One-Third Rule;

X2
h
 f  X  dX   f  X 0   4 f  X 1   f  X 2 
X0
3
X2  X0
where h  X1  X 0  h
2

For reactor 1, ∆X=0.2, X0 = 0, X1 = 0.2, X2 = 0.4

dX X  FA0 FA0 
0.4
FA0
V1   FA0   4  
0
 rA 3   rA  0   rA  0.2   rA  0.4 

 0.2 
  0.89  41.33  2.05 m3  0.551m3 43

 3 
 X 0.0 0.1 0.2 0.4 0.6 0.7 0.8
[FA0/-rA](m3) 0.89 1.08 1.33 2.05 3.54 5.06 8.0

For reactor 2, ∆X=0.2, X0 = 0.4, X1 = 0.6, X2 = 0.8

dX X  FA0 FA0 
0.8
FA0
V2   FA0   4  
0.4
 rA 3   rA  0.4   rA  0.6   rA  0.8 
 0.2 
  2.05  4 3.54  8.0 m3  1.614m3
 3 
Total volume;
44
V  V1  V2  0.551  1.614m  2.165m 3 3
5.3 COMBINATION OF
CSTR & PFR

V3,CSTR
V1,CSTR V2,PFR
X1 X2 X3

FA0  X 3  X 2 
X2
FA0 X 1 FA0
V1  V2   dX V3 
 rA1 X1
 rA2  rA3 45
5.4 REACTOR SEQUENCING

Which sequence is better to obtain the highest overall

conversion?

OR

The BEST sequence of reactors depend on

1.Levenspiel Plot 46

2.Reactor Size
 Measures entering flow
rate at the entrance
condition
6. SPACE TIME

Space time/Mean residence time :

time taken for a fluid to either completely enter or
completely exit the reactor
 
V  
 
Volume

0  
Volumetric Flowrate Entering The Re actor 
 

Eg: If V=0.2m3, v0= 0.01m3/s, what is τ?

47

Answer: τ = 20 s
7. SPACE VELOCITY, SV
 Space velocity can be defined as:

0 1
SV  
V 
 2 types of SV that is commonly used in industry:
 Liquid-hourly space velocity (LHSV) –measures liquid
volumetric rate at 60°F or 75°F
 Gas-hourly space velocity (GHSV)-measures gas volumetric
at standard temperature & pressure (STP)
48
 SUMMARY
 Conversion:
Batch reactor: Flow Reactors
X
 N A0  N A 
X 
 F A 0  FA 
N A0 FA0
 Design equation:
Batch: CSTR: PFR: PBR:
X X
dX F X X
dX dX
t  N A0  V  A0 V  FA0  W  FA 0 
0  rAV  rA '
0  rA 0  rA

 Reactor in series:
Conversion: CSTR in series: PFR in series:
X out
FA0  FAi FA0  X out  X in  FA0
Xi 
FA0
V
  rA  out
V 
X in
 rA
dX 49
 EXERCISE
The irreversible gas-phase non-elementary reaction

A + 2B --> C

is to be carried out isothermally in a constant pressure batch reactor. The

feed is at a temperature of 227°C, a pressure of 1013 kPa, and its
composition is 30% A and 60% B. Laboratory data taken under
identical conditions are as follows :

-rA (mol/dm3.s) 0.00001 0.000005 0.000002 0.000001

X 0.0 0.15 0.3 0.6
(a) What is PFR volume necessary to achieve 30 % conversion for an
entering flow rate of 2 m3/min ? 50
 EXERCISE
(a) What is PFR volume necessary to achieve 30 % conversion for an
entering flow rate of 2 m3/min ?

Given: y A0  0.3 v0  2m / min

3

P y P
We know that FA0  C A0 v0 and for gas phase: C A0  A0  A0 0
RT0 RT0
1. Find CA0
0.31013kPa 
C A0   0.073mol / dm 3

8.314kPa  dm3 / mol  K  500.15K 

2. Find FA0
  min 
FA0  C A0 v0  0.073mol / dm  2m / min 
3
1000dm
3 3
3
   2.43mol /51s
 1m  60s 
3. Calculate VPFR using Integration Rule
X
dX
V  FA0 
0  rA
EXERCISE
-rA (mol/dm3.s) 0.00001 0.000005 0.000002 0.000001
X 0.0 0.15 0.3 0.6
FA0/-rA (dm3) 243000 486000 1215000 2430000
Using Simpson One-Third Rule:
X2
h
 f  X  dX   f  X 0   4 f  X 1   f  X 2 
X0
3
X2  X0
where h  X1  X 0  h
2
0 .3  0
h  0.15 X 0  0 X 1  0.15 X 2  0.3
2
dX X  FA0 FA0 
0.3
FA0
V   FA0   4  
0
 rA 3   rA  0.0   rA  0.15  rA  0.3 


 0.15
 243000  4 486000  1215000  170100dm3  170.1m3
3
 EXERCISE
-rA (mol/dm3.s) 0.00001 0.000005 0.000002 0.000001
X 0.0 0.15 0.3 0.6
FA0/-rA (dm3) 243000 486000 1215000 2430000
(b) What is CSTR volume necessary to take the effluent from
PFR above and achieve 60% total conversion (based on
species A fed to the PFR)?

FA0=2.43 mol/s X=0.3

FA0  X out  X in 
VCSTR  X=0.6
  rA  out
 EXERCISE
FA0=2.43 mol/s X=0.3

FA0  0.6  0.3

VCSTR 
  rA  out X=0.6

 FA0 
VCSTR  0.3 
  rA  X 0.6


 0.3 2430000dm 3 
 729000dm  729m 3 3 54